2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid

C12H13NO8 — CID 174240144

IUPAC2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
SMILESO=C(O)COCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO8/c14-11(15)8-19-6-1-7-20-12(16)21-10-4-2-9(3-5-10)13(17)18/h2-5H,1,6-8H2,(H,14,15)
InChIKeyARXCEQVLMDINEO-UHFFFAOYSA-N
MW299.24 g/mol
LogP1.60
Rot. Bonds8

About 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid

2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid (PubChem CID 174240144) has the molecular formula C12H13NO8 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
PubChem CID174240144
Molecular FormulaC12H13NO8
Molecular Weight299.24 g/mol
Exact Mass299.06
IUPAC Name2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
SMILESO=C(O)COCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO8/c14-11(15)8-19-6-1-7-20-12(16)21-10-4-2-9(3-5-10)13(17)18/h2-5H,1,6-8H2,(H,14,15)
InChIKeyARXCEQVLMDINEO-UHFFFAOYSA-N
XLogP1.60
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
CID 87060473
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid?
The IUPAC name of 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid (CID 174240144) is 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid.
What is the SMILES notation for 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid?
The canonical SMILES for 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid is O=C(O)COCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid?
The InChIKey is ARXCEQVLMDINEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO8/c14-11(15)8-19-6-1-7-20-12(16)21-10-4-2-9(3-5-10)13(17)18/h2-5H,1,6-8H2,(H,14,15).
What are the key properties of 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid?
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid has a molecular weight of 299.24 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid is sourced from PubChem (CID 174240144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).